(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C23H21NO6 — CID 2639458

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCc3cc(C(C)=O)ccc3OCC)cc2C1=O
InChIInChI=1S/C23H21NO6/c1-4-10-24-21(26)18-8-6-16(12-19(18)22(24)27)23(28)30-13-17-11-15(14(3)25)7-9-20(17)29-5-2/h4,6-9,11-12H,1,5,10,13H2,2-3H3
InChIKeyABBXZMZHERGYIC-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.43
Rot. Bonds8

About (5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 2639458) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID2639458
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCc3cc(C(C)=O)ccc3OCC)cc2C1=O
InChIInChI=1S/C23H21NO6/c1-4-10-24-21(26)18-8-6-16(12-19(18)22(24)27)23(28)30-13-17-11-15(14(3)25)7-9-20(17)29-5-2/h4,6-9,11-12H,1,5,10,13H2,2-3H3
InChIKeyABBXZMZHERGYIC-UHFFFAOYSA-N
XLogP3.43
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 41179338
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678567
(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204550
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
(7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510751
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359816
[2-(2-methoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510643
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359802

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 2639458) is (5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCc3cc(C(C)=O)ccc3OCC)cc2C1=O.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is ABBXZMZHERGYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-4-10-24-21(26)18-8-6-16(12-19(18)22(24)27)23(28)30-13-17-11-15(14(3)25)7-9-20(17)29-5-2/h4,6-9,11-12H,1,5,10,13H2,2-3H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 2639458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).